Metabolite Oxcarbazepine

Name
Oxcarbazepine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 252.268
Monoisotopic: 252.089877638
Chemical Formula
C15H12N2O2
InChI Key
CTRLABGOLIVAIY-UHFFFAOYSA-N
InChI
InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
IUPAC Name
9-oxo-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide
SMILES
NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-3490000000-e819f3deb2b8c87b4232
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-0f8i-1790000000-cd62672e7fa7c39f0be1
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-0kar-0690000000-cbc95a31913165d691a7
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-001i-2910000000-d1242af6b8148ffac3a9
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-0pb9-0090000000-46d01e1171f998679d03
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0f8i-1790000000-cd62672e7fa7c39f0be1
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0kar-0690000000-cbc95a31913165d691a7
MS/MS Spectrum - , positiveLC-MS/MSsplash10-001i-2910000000-d1242af6b8148ffac3a9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-af5f794511cbbc255d51
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-0090000000-ba2a2b81b91ba32830ce
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9020000000-7856c898c26884801827
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-ef01591aa4eeb0f568fb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9070000000-505f246e78a1397359b6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-1890000000-654e16b1064039336538
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-0090000000-2d19e6f50aafad79e42f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-af5f794511cbbc255d51
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-a9161d1496d0e383be1d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9020000000-7856c898c26884801827
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-1890000000-afb7ba09bda0f7e1fa72
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-8090000000-d1c4db7976f6dd701bd2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.4072765
predicted
DarkChem Lite v0.1.0
[M-H]-162.5297765
predicted
DarkChem Lite v0.1.0
[M-H]-162.5079765
predicted
DarkChem Lite v0.1.0
[M-H]-150.75444
predicted
DeepCCS 1.0 (2019)
[M-H]-162.4072765
predicted
DarkChem Lite v0.1.0
[M-H]-162.5297765
predicted
DarkChem Lite v0.1.0
[M-H]-162.5079765
predicted
DarkChem Lite v0.1.0
[M-H]-150.75444
predicted
DeepCCS 1.0 (2019)
[M+H]+162.9563765
predicted
DarkChem Lite v0.1.0
[M+H]+163.2062765
predicted
DarkChem Lite v0.1.0
[M+H]+163.1917765
predicted
DarkChem Lite v0.1.0
[M+H]+153.15001
predicted
DeepCCS 1.0 (2019)
[M+H]+162.9563765
predicted
DarkChem Lite v0.1.0
[M+H]+163.2062765
predicted
DarkChem Lite v0.1.0
[M+H]+163.1917765
predicted
DarkChem Lite v0.1.0
[M+H]+153.15001
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.7183765
predicted
DarkChem Lite v0.1.0
[M+Na]+162.6331765
predicted
DarkChem Lite v0.1.0
[M+Na]+162.9390765
predicted
DarkChem Lite v0.1.0
[M+Na]+159.07927
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.7183765
predicted
DarkChem Lite v0.1.0
[M+Na]+162.6331765
predicted
DarkChem Lite v0.1.0
[M+Na]+162.9390765
predicted
DarkChem Lite v0.1.0
[M+Na]+159.07927
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0014914
KEGG Compound
C07492
ChemSpider
31608
BindingDB
34179
ChEBI
7824
ChEMBL
CHEMBL1068
ZINC
ZINC000000004724
PharmGKB
PA450732
Wikipedia
Oxcarbazepine
Predicted Properties
PropertyValueSource
Water Solubility0.16 mg/mLALOGPS
logP1.76ALOGPS
logP1.82Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)13.18Chemaxon
pKa (Strongest Basic)-4.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.4 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity71.56 m3·mol-1Chemaxon
Polarizability25.72 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon